14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one

C27H42O12 — CID 163030691

IUPAC14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
SMILESCOC1=CCC2CC3OC(OC4OC(CO)C(O)C(O)C4O)CC4C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C
InChIInChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3
InChIKeyPEGCXGNQYFJZJU-UHFFFAOYSA-N
MW558.62 g/mol
LogP-1.17
Rot. Bonds5

About 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one

14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one (PubChem CID 163030691) has the molecular formula C27H42O12 and a molecular weight of 558.62 g/mol. Its IUPAC name is 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one.

Molecular Properties

Compound Name14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
PubChem CID163030691
Molecular FormulaC27H42O12
Molecular Weight558.62 g/mol
Exact Mass558.27
IUPAC Name14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
SMILESCOC1=CCC2CC3OC(OC4OC(CO)C(O)C(O)C4O)CC4C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C
InChIInChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3
InChIKeyPEGCXGNQYFJZJU-UHFFFAOYSA-N
XLogP-1.17
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 5-1.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,7R,9R,11S,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
CID 102060703
(1S,2S,6S,7S,9R,11S,13S,14R,15S,16S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
CID 14733740
(2R,3R,4S,5S,6R)-2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91859061
(2S,3R,4S,5S,6R)-2-[[(6E,8S,9S,10S,10aR)-10-hydroxy-7,7,8,10-tetramethyl-1,2,3,4,5,8,9,10a-octahydro-3-benzazocin-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56953985
methyl (1R,4aR,6R,7S,7aR)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 101123928
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098104
(2S)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 10085697
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
2-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123211378
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10720702
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
(2S,4R,5S)-2-[(2R,3S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89449179

Frequently Asked Questions

What is the IUPAC name of 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The IUPAC name of 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one (CID 163030691) is 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one.
What is the SMILES notation for 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The canonical SMILES for 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one is COC1=CCC2CC3OC(OC4OC(CO)C(O)C(O)C4O)CC4C(C)(O)C(OC)C(O)C(C2(C)C1=O)C34C.
What is the InChIKey of 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
The InChIKey is PEGCXGNQYFJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O12/c1-25-11(6-7-12(35-4)22(25)33)8-15-26(2)14(27(3,34)23(36-5)20(32)21(25)26)9-16(38-15)39-24-19(31)18(30)17(29)13(10-28)37-24/h7,11,13-21,23-24,28-32,34H,6,8-10H2,1-5H3.
What are the key properties of 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one?
14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one has a molecular weight of 558.62 g/mol, XLogP of -1.17, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dihydroxy-4,15-dimethoxy-2,14,17-trimethyl-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one is sourced from PubChem (CID 163030691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).